methyl (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate

C24H37NO5SSi — CID 10950935

IUPACmethyl (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate
SMILESCOC(=O)C1C(O[Si](C)(C)C(C)(C)C)=C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2C1C
InChIInChI=1S/C24H37NO5SSi/c1-16-9-11-19(12-10-16)31(27,28)25-14-18-13-21(30-32(7,8)24(3,4)5)22(23(26)29-6)17(2)20(18)15-25/h9-13,17-18,20,22H,14-15H2,1-8H3/t17?,18-,20-,22?/m1/s1
InChIKeyZFPMMWNCDHDSHW-UZGQDQSDSA-N
MW479.72 g/mol
LogP4.58
Rot. Bonds5

About methyl (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate

methyl (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate (PubChem CID 10950935) has the molecular formula C24H37NO5SSi and a molecular weight of 479.72 g/mol. Its IUPAC name is methyl (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate
PubChem CID10950935
Molecular FormulaC24H37NO5SSi
Molecular Weight479.72 g/mol
Exact Mass479.22
IUPAC Namemethyl (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate
SMILESCOC(=O)C1C(O[Si](C)(C)C(C)(C)C)=C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2C1C
InChIInChI=1S/C24H37NO5SSi/c1-16-9-11-19(12-10-16)31(27,28)25-14-18-13-21(30-32(7,8)24(3,4)5)22(23(26)29-6)17(2)20(18)15-25/h9-13,17-18,20,22H,14-15H2,1-8H3/t17?,18-,20-,22?/m1/s1
InChIKeyZFPMMWNCDHDSHW-UZGQDQSDSA-N
XLogP4.58
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.72
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate with MolForge

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Related Compounds

(3aS,4R,5S,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5,6-dicarbonitrile
CID 50900339
methyl (2R)-4-(4-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 171059500
methyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate
CID 102440617
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929
dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
CID 15525265
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 59051238
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
tert-butyl-dimethyl-[[(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methoxy]silane
CID 10450874

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate?
The IUPAC name of methyl (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate (CID 10950935) is methyl (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate.
What is the SMILES notation for methyl (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate?
The canonical SMILES for methyl (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate is COC(=O)C1C(O[Si](C)(C)C(C)(C)C)=C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2C1C.
What is the InChIKey of methyl (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate?
The InChIKey is ZFPMMWNCDHDSHW-UZGQDQSDSA-N. The full InChI is InChI=1S/C24H37NO5SSi/c1-16-9-11-19(12-10-16)31(27,28)25-14-18-13-21(30-32(7,8)24(3,4)5)22(23(26)29-6)17(2)20(18)15-25/h9-13,17-18,20,22H,14-15H2,1-8H3/t17?,18-,20-,22?/m1/s1.
What are the key properties of methyl (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate?
methyl (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate has a molecular weight of 479.72 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate is sourced from PubChem (CID 10950935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).